Maximum Ionization in Restricted and Unrestricted Hartree-Fock Theory

In this paper, we investigate the maximum number of electrons that can be bound to a system of nuclei modelled by Hartree-Fock theory. We consider both the Restricted and Unrestricted Hartree-Fock models. We are taking a non-existence approach (necessary but not sufficient), in other words we are fi...

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Bibliographic Details
Published in:Atoms
Main Authors: Hazel Cox, Michael Melgaard, Ville J. J. Syrjanen
Format: Article
Language:English
Published: MDPI AG 2021-02-01
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Online Access:https://www.mdpi.com/2218-2004/9/1/13
Description
Summary:In this paper, we investigate the maximum number of electrons that can be bound to a system of nuclei modelled by Hartree-Fock theory. We consider both the Restricted and Unrestricted Hartree-Fock models. We are taking a non-existence approach (necessary but not sufficient), in other words we are finding an upper bound on the maximum number of electrons. In giving a detailed account of the proof of Lieb’s bound [Theorem 1, Phys. Rev. A 29 (1984), 3018] for the Hartree-Fock models we establish several new auxiliary results, furthermore we propose a condition that, if satisfied, will give an improved upper bound on the maximum number of electrons within the Restricted Hartree-Fock model. For two-electron atoms we show that the latter condition holds.
ISSN:2218-2004